ChemSpider 2D Image | (8xi,9xi,16alpha,17beta)-Estra-1,3,5(10)-triene-3,16,17-triol | C18H24O3

(8ξ,9ξ,16α,17β)-Estra-1,3,5(10)-triene-3,16,17-triol

  • Molecular FormulaC18H24O3
  • Average mass288.381 Da
  • Monoisotopic mass288.172546 Da
  • ChemSpider ID17461937
  • defined stereocentres - 4 of 6 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(8ξ,9ξ,16α,17β)-Estra-1,3,5(10)-trien-3,16,17-triol [German] [ACD/IUPAC Name]
(8ξ,9ξ,16α,17β)-Estra-1,3,5(10)-triene-3,16,17-triol [ACD/IUPAC Name]
(8ξ,9ξ,16α,17β)-Estra-1,3,5(10)-triène-3,16,17-triol [French] [ACD/IUPAC Name]
Estra-1,3,5(10)-triene-3,16,17-triol, (8ξ,9ξ,16α,17β)- [ACD/Index Name]
(13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 469.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 220.8±23.3 °C
    Index of Refraction: 1.624
    Molar Refractivity: 81.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 67.41
    ACD/KOC (pH 5.5): 708.93
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 67.32
    ACD/KOC (pH 7.4): 707.97
    Polar Surface Area: 61 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 229.6±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  2.81
        Log Kow (Exper. database match) =  2.45
           Exper. Ref:  Hansch,C et al. (1995)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  431.81  (Adapted Stein & Brown method)
        Melting Pt (deg C):  180.72  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.37E-012  (Modified Grain method)
        MP  (exp database):  290 deg C
        Subcooled liquid VP: 8.23E-009 mm Hg (25 deg C, Mod-Grain method)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  440.8
           log Kow used: 2.45 (expkow database)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  557.98 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.33E-012  atm-m3/mole
       Group Method:   2.68E-017  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  8.066E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.45  (exp database)
      Log Kaw used:  -10.265  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.715
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9689
       Biowin2 (Non-Linear Model)     :   0.8159
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5764  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4398  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3966
       Biowin6 (MITI Non-Linear Model):   0.1237
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0432
     Ready Biodegradability Prediction:   NO
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  1.1E-006 Pa (8.23E-009 mm Hg)
      Log Koa (Koawin est  ): 12.715
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.73 
           Octanol/air (Koa) model:  1.27 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.99 
           Mackay model           :  0.995 
           Octanol/air (Koa) model:  0.99 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 128.5393 E-12 cm3/molecule-sec
          Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.999 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  801.8
          Log Koc:  2.904 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.187 (BCF = 15.36)
           log Kow used: 2.45 (expkow database)
    
     Volatilization from Water:
        Henry LC:  1.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.476E+008  hours   (3.115E+007 days)
        Half-Life from Model Lake : 8.155E+009  hours   (3.398E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.96  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.86  percent
        Total to Air:                0.00  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0228          2            1000       
       Water     18.1            900          1000       
       Soil      81.7            1.8e+003     1000       
       Sediment  0.136           8.1e+003     0          
         Persistence Time: 1.39e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement